ChemSpider 2D Image | 4,6-Dimethyl-2-(2-oxo-cyclohexylsulfanyl)-nicotinonitrile | C14H16N2OS

4,6-Dimethyl-2-(2-oxo-cyclohexylsulfanyl)-nicotinonitrile

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID2070674

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyridinecarbonitrile, 4,6-dimethyl-2-[(2-oxocyclohexyl)thio]- [ACD/Index Name]
4,6-Dimethyl-2-(2-oxo-cyclohexylsulfanyl)-nicotinonitrile
4,6-Dimethyl-2-[(2-oxocyclohexyl)sulfanyl]nicotinonitril [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-[(2-oxocyclohexyl)sulfanyl]nicotinonitrile [ACD/IUPAC Name]
4,6-Diméthyl-2-[(2-oxocyclohexyl)sulfanyl]nicotinonitrile [French] [ACD/IUPAC Name]
4,6-dimethyl-2-((2-oxocyclohexyl)thio)nicotinonitrile
4,6-dimethyl-2-(2-oxocyclohexyl)sulfanylpyridine-3-carbonitrile
4,6-dimethyl-2-(2-oxocyclohexylthio)pyridine-3-carbonitrile
4,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanylpyridine-3-carbonitrile
4,6-dimethyl-2-[(2-oxocyclohexyl)thio]nicotinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03395439 [DBID]
ChemDiv3_002902 [DBID]
EU-0011052 [DBID]
MLS000048231 [DBID]
SMR000073515 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 72.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.30
    ACD/KOC (pH 5.5): 446.21
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.30
    ACD/KOC (pH 7.4): 446.21
    Polar Surface Area: 79 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 55.6±5.0 dyne/cm
    Molar Volume: 216.0±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    Subcooled liquid VP: 7.15E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.31
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -8.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8922
   Biowin2 (Non-Linear Model)     :   0.9534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.2289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1943
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000953 Pa (7.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.0483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3372 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.87)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+007  hours   (6.028E+005 days)
    Half-Life from Model Lake : 1.578E+008  hours   (6.576E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0004          9.06         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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